tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate

C27H27ClFN3O6 — CID 168860402

IUPACtert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C(O)C(CNC(=O)OC(C)(C)C)(c2ccccn2)O3)c1F
InChIInChI=1S/C27H27ClFN3O6/c1-26(2,3)38-25(35)32-13-27(18-7-5-6-12-31-18)23(33)21-16(37-27)11-9-15(28)20(21)19-14(24(30)34)8-10-17(36-4)22(19)29/h5-12,23,33H,13H2,1-4H3,(H2,30,34)(H,32,35)
InChIKeyDSNLZXKMZFNNLW-UHFFFAOYSA-N
MW543.98 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 168860402) has the molecular formula C27H27ClFN3O6 and a molecular weight of 543.98 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID168860402
Molecular FormulaC27H27ClFN3O6
Molecular Weight543.98 g/mol
Exact Mass543.16
IUPAC Nametert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C(O)C(CNC(=O)OC(C)(C)C)(c2ccccn2)O3)c1F
InChIInChI=1S/C27H27ClFN3O6/c1-26(2,3)38-25(35)32-13-27(18-7-5-6-12-31-18)23(33)21-16(37-27)11-9-15(28)20(21)19-14(24(30)34)8-10-17(36-4)22(19)29/h5-12,23,33H,13H2,1-4H3,(H2,30,34)(H,32,35)
InChIKeyDSNLZXKMZFNNLW-UHFFFAOYSA-N
XLogP4.49
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860422
butyl N-[[(2R,3S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 175837206
tert-butyl N-[2-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]ethyl]carbamate
CID 177361673
2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855597
tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
CID 177361623
methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856439
tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860378
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079
tert-butyl N-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 158181296
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
methyl 2-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3,4-difluorobenzoate
CID 156855634
2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-3-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate (CID 168860402) is tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate is COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C(O)C(CNC(=O)OC(C)(C)C)(c2ccccn2)O3)c1F.
What is the InChIKey of tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is DSNLZXKMZFNNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O6/c1-26(2,3)38-25(35)32-13-27(18-7-5-6-12-31-18)23(33)21-16(37-27)11-9-15(28)20(21)19-14(24(30)34)8-10-17(36-4)22(19)29/h5-12,23,33H,13H2,1-4H3,(H2,30,34)(H,32,35).
What are the key properties of tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 543.98 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 168860402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).